7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

C18H20ClN5O3 — CID 980523

IUPAC7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C18H20ClN5O3/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-5-3-4-6-13(12)19)17(20-15)23-7-9-27-10-8-23/h3-6H,7-11H2,1-2H3
InChIKeyGKHJYNKQLMGTOC-UHFFFAOYSA-N
MW389.84 g/mol
LogP0.97
Rot. Bonds3

About 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 980523) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID980523
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C18H20ClN5O3/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-5-3-4-6-13(12)19)17(20-15)23-7-9-27-10-8-23/h3-6H,7-11H2,1-2H3
InChIKeyGKHJYNKQLMGTOC-UHFFFAOYSA-N
XLogP0.97
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 980523) is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is GKHJYNKQLMGTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-5-3-4-6-13(12)19)17(20-15)23-7-9-27-10-8-23/h3-6H,7-11H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 389.84 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 980523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).